Decomposition kinetics for HONO and HNO2

文献情報

出版日 2018-11-29

DOI 10.1039/C8RE00201K

インパクトファクター 4.239

著者

Xi Chen, Mark E. Fuller, C. Franklin Goldsmith

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要旨

This work presents a detailed investigation into the isomerization and decomposition of HONO and HNO2. State-of-the-art electronic structure theory is used to compute the HNO2 potential energy surface. Temperature and pressure dependent rate coefficients are computed using microcanonical rate theory and the master equation. The electronic structure theory properties are optimized against the relevant experimental data. A novel strategy was developed to incorporate uncertainty in the minimum energy pathway into the optimized mechanism. The new mechanism is in excellent agreement with all available experimental data for H + NO2 → OH + NO and OH + NO → HONO. The calculations identify OH + NO as the dominant products for HNO2, which were neglected from all previous mechanisms in the literature.

掲載誌

Reaction Chemistry & Engineering

CiteScore: 0

自己引用率: 8.8%

年間論文数: 284

Reaction Chemistry & Engineering is an interdisciplinary journal reporting cutting-edge research focused on enhancing the understanding and efficiency of reactions. Reaction engineering leverages the interface where fundamental molecular chemistry meets chemical engineering and technology. Challenges in chemistry can be overcome by the application of new technologies, while engineers may find improved solutions for process development from the latest developments in reaction chemistry. Reaction Chemistry & Engineering is a unique forum for researchers whose interests span the broad areas of chemical engineering and chemical sciences to come together in solving problems of importance to wider society. All papers should be written to be approachable by readers across the engineering and chemical sciences. Papers that consider multiple scales, from the laboratory up to and including plant scale, are particularly encouraged.

Decomposition kinetics for HONO and HNO2

文献情報

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Reaction Chemistry & Engineering

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